# AFLOW CIF FILE
# AFLOW.org Repositories
# ANRL - DUKE UNIVERSITY
# Part 1 (2017) doi: 10.1016/j.commatsci.2017.01.017
# Part 2 (2018) doi: 10.1016/j.commatsci.2018.10.043
# Part 3 (2021) doi: 10.1016/j.commatsci.2021.110450
# Part 4 (2024) doi: 10.1016/j.commatsci.2024.112988
# Chemical Composition:  H2S

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B_aP6_2_aei_i-001

# Last updated on 2024/08/01

data_H4S2
_pd_phase_name H4S2
_cell_length_a  2.7804000000
_cell_length_b  2.7926000000
_cell_length_c  4.2568000000
_cell_angle_alpha  78.2800000000
_cell_angle_beta  76.5300000000
_cell_angle_gamma  70.4200000000
_symmetry_space_group_name_H-M  'P-1'
_symmetry_Int_Tables_Number  2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,-z
loop_
 _atom_site_label
 _atom_site_occupancy
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_B_iso_or_equiv
 _atom_site_type_symbol
 _atom_site_symmetry_multiplicity
 _atom_site_Wyckoff_label
H1 1.0000000000 -0.0000000000 0.0000000000 -0.0000000000  Biso 1.0 H 1 a
H2 1.0000000000 0.5000000000 0.5000000000 -0.0000000000  Biso 1.0 H 1 e
H3 1.0000000000 0.2590000000 0.4150000000 0.6630000000  Biso 1.0 H 2 i
S4 1.0000000000 0.1920000000 0.1830000000 0.2550000000  Biso 1.0 S 2 i
